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Publications in Drug Discovery

Visualisation of the Chemical Space of Fragments, Lead-Like and Drug-Like Molecules in PubChem

Journal of Computer-Aided Molecular Design

Theoretical Chemistry

Computer Science Applications

English

High-Throughput Mass Spectrometric Analysis of Covalent Protein-Inhibitor Adducts for the Discovery of Irreversible Inhibitors

Journal of Biomolecular Screening

Molecular Medicine

Analytical Chemistry

English

A New Fingerprint to Predict Nonribosomal Peptides Activity

Journal of Computer-Aided Molecular Design

Theoretical Chemistry

Computer Science Applications

English

Targeting Chemokine Receptor CXCR4 for Treatment of HIV-1 Infection, Tumor Progression, and Metastasis

Current Topics in Medicinal Chemistry

English

Rapid Prediction of Solvation Free Energy. 3. Application to the SAMPL2 Challenge

Journal of Computer-Aided Molecular Design

Theoretical Chemistry

Computer Science Applications

English

Early Perspective

Journal of Biomolecular Screening

Molecular Medicine

Analytical Chemistry

English

A High-Throughput Enzyme-Coupled Assay for SAMHD1 dNTPase

Journal of Biomolecular Screening

Molecular Medicine

Analytical Chemistry

English

Inhibition of Shikimate Kinase and Type II Dehydroquinase for Antibiotic Discovery: Structure-Based Design and Simulation Studies

Current Topics in Medicinal Chemistry

English

Predicting Water-To-Cyclohexane Partitioning of the SAMPL5 Molecules Using Dielectric Balancing of Force Fields

Journal of Computer-Aided Molecular Design

Theoretical Chemistry

Computer Science Applications

English

A High-Throughput Phenotypic Screen of Cytotoxic T Lymphocyte Lytic Granule Exocytosis Reveals Candidate Immunosuppressants

Journal of Biomolecular Screening

Molecular Medicine

Analytical Chemistry

English